1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene

C12H6N4O4 — CID 140845883

IUPAC1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(N=C=O)c(N=C=O)c1CN=C=O
InChIInChI=1S/C12H6N4O4/c17-5-13-3-9-1-2-11(15-7-19)12(16-8-20)10(9)4-14-6-18/h1-2H,3-4H2
InChIKeyMWLGRQDHPPDAES-UHFFFAOYSA-N
MW270.20 g/mol
LogP1.29
Rot. Bonds6

About 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene

1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene (PubChem CID 140845883) has the molecular formula C12H6N4O4 and a molecular weight of 270.20 g/mol. Its IUPAC name is 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene
PubChem CID140845883
Molecular FormulaC12H6N4O4
Molecular Weight270.20 g/mol
Exact Mass270.04
IUPAC Name1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(N=C=O)c(N=C=O)c1CN=C=O
InChIInChI=1S/C12H6N4O4/c17-5-13-3-9-1-2-11(15-7-19)12(16-8-20)10(9)4-14-6-18/h1-2H,3-4H2
InChIKeyMWLGRQDHPPDAES-UHFFFAOYSA-N
XLogP1.29
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene?
The IUPAC name of 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene (CID 140845883) is 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene.
What is the SMILES notation for 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene?
The canonical SMILES for 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene is O=C=NCc1ccc(N=C=O)c(N=C=O)c1CN=C=O.
What is the InChIKey of 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene?
The InChIKey is MWLGRQDHPPDAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O4/c17-5-13-3-9-1-2-11(15-7-19)12(16-8-20)10(9)4-14-6-18/h1-2H,3-4H2.
What are the key properties of 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene?
1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene has a molecular weight of 270.20 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene is sourced from PubChem (CID 140845883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).